2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol

C29H33NO2 — CID 138606859

IUPAC2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
SMILESCc1cc(CN2CCCC(O)C2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H33NO2/c1-21-18-23(19-30-17-7-12-29(32)28(30)20-31)13-14-24(21)15-16-25-10-6-11-27(22(25)2)26-8-4-3-5-9-26/h3-6,8-11,13-16,18,28-29,31-32H,7,12,17,19-20H2,1-2H3/b16-15+
InChIKeyJWVXJEHCLYLWKY-FOCLMDBBSA-N
MW427.59 g/mol
LogP5.46
Rot. Bonds6

About 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol

2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol (PubChem CID 138606859) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
PubChem CID138606859
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
SMILESCc1cc(CN2CCCC(O)C2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H33NO2/c1-21-18-23(19-30-17-7-12-29(32)28(30)20-31)13-14-24(21)15-16-25-10-6-11-27(22(25)2)26-8-4-3-5-9-26/h3-6,8-11,13-16,18,28-29,31-32H,7,12,17,19-20H2,1-2H3/b16-15+
InChIKeyJWVXJEHCLYLWKY-FOCLMDBBSA-N
XLogP5.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(9-Anthracenylmethyl)-3-piperidinol
CID 2845863
1-(1-Pyrenylmethyl)-3-piperidinol
CID 2846028
2-[(2S)-4-(cyclohexylmethyl)-1-(naphthalen-2-ylmethyl)piperazin-2-yl]ethanol
CID 90655531
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
1-(9H-fluoren-2-ylmethyl)-3-piperidinol
CID 2845380
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]oct-7-en-2-ol
CID 9822534
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]decan-2-ol
CID 10137806
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]dec-9-en-2-ol
CID 10274454
1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
CID 138606858
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 138632475
2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
CID 138632869

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol?
The IUPAC name of 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol (CID 138606859) is 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol is Cc1cc(CN2CCCC(O)C2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol?
The InChIKey is JWVXJEHCLYLWKY-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H33NO2/c1-21-18-23(19-30-17-7-12-29(32)28(30)20-31)13-14-24(21)15-16-25-10-6-11-27(22(25)2)26-8-4-3-5-9-26/h3-6,8-11,13-16,18,28-29,31-32H,7,12,17,19-20H2,1-2H3/b16-15+.
What are the key properties of 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol?
2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol has a molecular weight of 427.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 138606859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).